Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 18:12:10 UTC |
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Updated at | 2022-04-28 18:12:11 UTC |
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NP-MRD ID | NP0072926 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-Glochidionolactone D |
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Description | [(2R,3R,4S,5R,6R)-6-{[(6S,7aS)-2-oxo-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. (+)-Glochidionolactone D is found in Glochidion zeylanicum. Based on a literature review very few articles have been published on [(2R,3R,4S,5R,6R)-6-{[(6S,7aS)-2-oxo-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate. |
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Structure | O[C@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](O[C@H]2CCC3=CC(=O)O[C@H]3C2)[C@H](O)[C@H]1O InChI=1S/C21H24O12/c22-11-3-9(4-12(23)16(11)25)20(29)30-7-14-17(26)18(27)19(28)21(33-14)31-10-2-1-8-5-15(24)32-13(8)6-10/h3-5,10,13-14,17-19,21-23,25-28H,1-2,6-7H2/t10-,13-,14+,17-,18-,19+,21+/m0/s1 |
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Synonyms | Value | Source |
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[(2R,3R,4S,5R,6R)-6-{[(6S,7as)-2-oxo-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid | Generator |
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Chemical Formula | C21H24O12 |
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Average Mass | 468.4110 Da |
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Monoisotopic Mass | 468.12678 Da |
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IUPAC Name | [(2R,3R,4S,5R,6R)-6-{[(6S,7aS)-2-oxo-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
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Traditional Name | [(2R,3R,4S,5R,6R)-6-{[(6S,7aS)-2-oxo-5,6,7,7a-tetrahydro-4H-1-benzofuran-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | O[C@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](O[C@H]2CCC3=CC(=O)O[C@H]3C2)[C@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C21H24O12/c22-11-3-9(4-12(23)16(11)25)20(29)30-7-14-17(26)18(27)19(28)21(33-14)31-10-2-1-8-5-15(24)32-13(8)6-10/h3-5,10,13-14,17-19,21-23,25-28H,1-2,6-7H2/t10-,13-,14+,17-,18-,19+,21+/m0/s1 |
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InChI Key | GAKDFFTYXPWKQR-ZGXOTQTDSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Galloyl esters |
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Alternative Parents | |
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Substituents | - Galloyl ester
- P-hydroxybenzoic acid alkyl ester
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- O-glycosyl compound
- Glycosyl compound
- Benzoate ester
- Pyrogallol derivative
- Benzofuran
- Benzenetriol
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Oxane
- Monosaccharide
- Dicarboxylic acid or derivatives
- 2-furanone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Dihydrofuran
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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